Geometry & MOs

Info

ID:

394325

PubChem CID:

135022769

Reduced:

N2S2O4C32H37 (1)

Stoich.:

A2B2C4D32E37 (1)

Weight, g/mol:

578.2273

ΔHf, kcal/mol:

6.51

Dipole, Da:

3.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.598897

Charge, e:

 2

Chem-info

IUPAC name:

(4Z)-2-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)-hydroperoxymethyl]-4-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CCCCCCN1C2=CC=CC=C2SC13C([O+]3[O-])C4=C(/C(=C/C5=[N+](C6=CC=CC=C6S5)CCCCCC)/C4=O)O

DOS

IR

Vibrations